Solvent Effect on the Spectral Properties of Neutral Red

2016 ◽  
pp. 11-22
Keyword(s):  
Solvent Effect ◽  
Spectral Properties ◽  
Neutral Red

Solvent Effect on the Spectral Properties of Neutral Red

2011 ◽  
pp. 11-22
Author(s):  
Muhammad Rauf ◽  
Ahmed Soliman ◽  
Muhammad Khattab
Keyword(s):  
Solvent Effect ◽  
Spectral Properties ◽  
Neutral Red

scholarly journals Solvent effect on the spectral properties of Neutral Red

2008 ◽  
Vol 2 (1) ◽  
Author(s):  
Muhammad A Rauf ◽  
Ahmed A Soliman ◽  
Muhammad Khattab
Keyword(s):  
Solvent Effect ◽  
Spectral Properties ◽  
Neutral Red

DFT/TDDFT STUDY ON DNA-BINDING AND SPECTRAL PROPERTIES OF "LIGHT SWITCH" COMPLEX [Ru(phen)2 (taptp)]2+ IN AQUEOUS SOLUTION

2008 ◽  
Vol 07 (06) ◽  
pp. 1147-1158 ◽  
Author(s):  
JUN LI ◽  
LIAN-CAI XU ◽  
SI-YAN LIAO ◽  
KANG-CHENG ZHENG ◽  
LIANG-NIAN JI
Keyword(s):  
Aqueous Solution ◽  
Dna Binding ◽  
Solvent Effect ◽  
Spectral Properties ◽  
Density Functional ◽  
Frontier Molecular Orbital ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Planar Area

The theoretical studies on the electronic structure, DNA-binding, and absorption-spectral properties of "light switch" complex [ Ru ( phen )2( taptp )]2+ (phen = 1,10-phenanthroline; taptp = 4,5,9,18-tetraazaphenanthreno-[9,10-b]triphenylene) in aqueous solution have been carried out using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The results show the following: (i) The solvent effect makes all the frontier molecular orbital energies of complex to increase to a certain extent; however, the energies (ε LUMO + x) of some frontier unoccupied molecular orbitals (MOs) in aqueous solution are still negative and rather lower than those of the energies (ε HOMO - x) of some frontier-occupied MOs of DNA-base pairs, and thus the complex in aqueous solution is still an excellent electron-acceptor in its DNA-binding. (ii) The solvent effect further shows that simply increasing the conjugative planar area of intercalative ligand may be ineffective on the improvement of DNA-binding of the resulting complex because of going along with the increase in the LUMO (and LUMO + x) energy. It is the reason why the DNA-binding affinity of "light switch" complex [ Ru ( phen )2( taptp )]2+ is not better than that of the well-known complex [ Ru ( phen )2( dppz )]2+ yet. (iii) The three main experimental bands (~450 nm, ~360 nm, and ~290 nm) of the studied complex in aqueous solution were further well calculated, simulated, and explained by the TDDFT computations.

Comparaison des approches empirique et chimiométrique dans la modélisation des effets de solvant. Cas des propriétés spectrales en RMN, IR et UV–visible

1991 ◽  
Vol 69 (7) ◽  
pp. 1084-1089 ◽  
Author(s):  
Abdelouahed Auhmani ◽  
Hassane Bitar ◽  
Roger Phan Tan Luu ◽  
Laura Barrios
Keyword(s):  
Hydrogen Bond ◽  
Solvent Effect ◽  
Key Words ◽  
Spectral Properties ◽  
Empirical Models ◽  
Empirical Approach ◽  
Orthogonal Parameters ◽  
Uv Visible ◽  
Main Components

In this paper, we review a comparison of the empirical and chemiometrical approaches to the modelization of the effects of solvent on a number of NMR, IR and UV–visible spectral properties. The solvents have first been characterized by the π*, α and β scales, which describe respectively the polarity–polarisability, the acidity, and the basicity by hydrogen bond; the 17 most representative, with orthogonal parameters, have been chosen. An attempt has been made to rationalize the observed effects on the observed properties by using simple linear empirical models like the π*, α, and β parameters of Kamlet, Taft, and Abboud; [Formula: see text] of Reichardt; and A and B of Swain. Furthermore, an analysis of the main components has been applied to these effects and to the properties examined; it appears that the quality of the correlations obtained is generally satisfactory and can be compared to the quality that can be observed with the empirical approach. Key words: solvent effect, empirical approach, chemiometrical approach. [Journal translation]

scholarly journals Experimental and DFT/TD-DFT computational investigations of the solvent effect on the spectral properties of nitro substituted pyridino[3,4-c]coumarins

2020 ◽  
Vol 313 ◽  
pp. 113509 ◽  
Author(s):  
Mohanad Shkoor ◽  
Hanin Mehanna ◽  
Ayaa Shabana ◽  
Toka Farhat ◽  
Abdulilah Dawoud Bani-Yaseen
Keyword(s):  
Solvent Effect ◽  
Spectral Properties ◽  
Td Dft

scholarly journals Solvent effect on the spectral properties of dipolar laser dyes: Evaluation of ground and excited state dipole moments

2012 ◽  
Vol 3 (2) ◽  
pp. 163-171 ◽  
Author(s):  
Kakkabevinahalli Hadagalli Nagachandra ◽  
James Ramayya Mannekutla ◽  
Shivkumar Math Amarayya ◽  
Sanjeev Ramchandra Inamdar
Keyword(s):  
Excited State ◽  
Solvent Effect ◽  
Spectral Properties ◽  
Dipole Moments ◽  
Laser Dyes ◽  
Excited State Dipole Moments

Solvent effect on the spectral properties of coumarin laser dye: Estimation of ground and excited state dipole moments

2019 ◽  
Author(s):  
P. K. Ingalagondi ◽  
Omnath Patil ◽  
G. Shivaraj ◽  
T. Sankarappa ◽  
S. M. Hanagodimath
Keyword(s):  
Excited State ◽  
Solvent Effect ◽  
Spectral Properties ◽  
Dipole Moments ◽  
Laser Dye ◽  
Excited State Dipole Moments

Transfer of Neutral Red into the Stomach

1958 ◽  
Vol 35 (4) ◽  
pp. 357-368 ◽  
Author(s):  
V. Varró ◽  
T. Jávor
Keyword(s):  
Neutral Red
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